ethyl 6-amino-5-cyano-2-methyl-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate

C21H22F3N3O3 — CID 169391153

IUPACethyl 6-amino-5-cyano-2-methyl-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N3O3/c1-3-29-20(28)17-12(2)30-19(26)14(11-25)18(17)13-6-7-16(27-8-4-5-9-27)15(10-13)21(22,23)24/h6-7,10,18H,3-5,8-9,26H2,1-2H3
InChIKeyNIBXNQRJCNWFOQ-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.95
Rot. Bonds4

About ethyl 6-amino-5-cyano-2-methyl-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-2-methyl-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate (PubChem CID 169391153) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-methyl-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-methyl-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
PubChem CID169391153
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Nameethyl 6-amino-5-cyano-2-methyl-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N3O3/c1-3-29-20(28)17-12(2)30-19(26)14(11-25)18(17)13-6-7-16(27-8-4-5-9-27)15(10-13)21(22,23)24/h6-7,10,18H,3-5,8-9,26H2,1-2H3
InChIKeyNIBXNQRJCNWFOQ-UHFFFAOYSA-N
XLogP3.95
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-amino-5-cyano-2-methyl-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-(acetylamino)phenyl]-6-amino-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 2839319
ethyl 6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 3470610
2-Amino-4-[4-(dimethylamino)phenyl]-5-oxo-5,7-dihydro-4h-furo[3,4-b]pyran-3-carbonitrile
CID 172432473
ethyl 6-amino-5-cyano-4-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390586
ethyl 6-amino-5-cyano-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390631
ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390663
ethyl 6-amino-5-cyano-4-(2-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391154
ethyl 6-amino-5-cyano-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391155
ethyl 6-amino-5-cyano-2-methyl-4-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 169391157
ethyl 6-amino-4-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391370
ethyl 6-amino-5-cyano-4-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392246
ethyl 6-amino-5-cyano-4-[4-(3-fluoro-N-methylanilino)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392337

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate (CID 169391153) is ethyl 6-amino-5-cyano-2-methyl-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-methyl-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-methyl-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCCC2)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-methyl-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate?
The InChIKey is NIBXNQRJCNWFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-3-29-20(28)17-12(2)30-19(26)14(11-25)18(17)13-6-7-16(27-8-4-5-9-27)15(10-13)21(22,23)24/h6-7,10,18H,3-5,8-9,26H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-2-methyl-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-methyl-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate has a molecular weight of 421.42 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-methyl-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).